USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 147:sc= -4.06 USER MOD Set 1.2: A 18 CYS SG : rot -63:sc= -4.54! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.38 K(o=-20,f=-24) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.329 X(o=-20,f=-21) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -9.71! C(o=-20!,f=-22!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.0998 (180deg=-0.0998) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0569 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.445 0.811 -3.972 1.00 0.00 N ATOM 103 CA LYS A 11 5.812 0.213 -2.694 1.00 0.00 C ATOM 104 C LYS A 11 4.972 -1.029 -2.414 1.00 0.00 C ATOM 105 O LYS A 11 3.741 -0.994 -2.440 1.00 0.00 O ATOM 106 CB LYS A 11 5.634 1.228 -1.563 1.00 0.00 C ATOM 107 CG LYS A 11 6.724 2.284 -1.516 1.00 0.00 C ATOM 108 CD LYS A 11 6.652 3.214 -2.715 1.00 0.00 C ATOM 109 CE LYS A 11 7.500 2.701 -3.870 1.00 0.00 C ATOM 110 NZ LYS A 11 8.888 3.238 -3.820 1.00 0.00 N ATOM 0 HA LYS A 11 6.860 -0.083 -2.747 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.668 1.720 -1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.612 0.698 -0.611 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.630 2.864 -0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.700 1.800 -1.488 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.616 3.313 -3.039 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.992 4.209 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.531 1.612 -3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.035 2.983 -4.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.434 2.865 -4.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.861 4.276 -3.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.341 2.948 -2.930 1.00 0.00 H new ATOM 124 N PRO A 12 5.649 -2.153 -2.138 1.00 0.00 N ATOM 125 CA PRO A 12 4.984 -3.426 -1.846 1.00 0.00 C ATOM 126 C PRO A 12 4.269 -3.411 -0.499 1.00 0.00 C ATOM 127 O PRO A 12 3.565 -4.359 -0.148 1.00 0.00 O ATOM 128 CB PRO A 12 6.138 -4.432 -1.826 1.00 0.00 C ATOM 129 CG PRO A 12 7.340 -3.624 -1.480 1.00 0.00 C ATOM 130 CD PRO A 12 7.116 -2.267 -2.090 1.00 0.00 C ATOM 0 HA PRO A 12 4.209 -3.658 -2.577 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.965 -5.218 -1.091 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.254 -4.920 -2.794 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.463 -3.551 -0.399 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.246 -4.084 -1.874 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.561 -1.476 -1.486 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.557 -2.195 -3.084 1.00 0.00 H new ATOM 138 N TYR A 13 4.452 -2.330 0.250 1.00 0.00 N ATOM 139 CA TYR A 13 3.825 -2.192 1.560 1.00 0.00 C ATOM 140 C TYR A 13 3.207 -0.808 1.725 1.00 0.00 C ATOM 141 O TYR A 13 3.908 0.174 1.970 1.00 0.00 O ATOM 142 CB TYR A 13 4.850 -2.441 2.668 1.00 0.00 C ATOM 143 CG TYR A 13 5.688 -3.681 2.450 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.188 -4.942 2.747 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.980 -3.589 1.947 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.951 -6.077 2.551 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.749 -4.719 1.746 1.00 0.00 C ATOM 148 CZ TYR A 13 7.231 -5.960 2.050 1.00 0.00 C ATOM 149 OH TYR A 13 7.993 -7.089 1.851 1.00 0.00 O ATOM 0 H TYR A 13 5.029 -1.536 -0.027 1.00 0.00 H new ATOM 0 HA TYR A 13 3.031 -2.935 1.635 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.509 -1.576 2.743 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.328 -2.528 3.621 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.186 -5.037 3.138 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.390 -2.618 1.709 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.548 -7.050 2.789 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.751 -4.631 1.353 1.00 0.00 H new ATOM 0 HH TYR A 13 8.869 -6.834 1.492 1.00 0.00 H new ATOM 159 N LYS A 14 1.887 -0.736 1.589 1.00 0.00 N ATOM 160 CA LYS A 14 1.171 0.527 1.724 1.00 0.00 C ATOM 161 C LYS A 14 0.009 0.391 2.704 1.00 0.00 C ATOM 162 O LYS A 14 -0.786 -0.544 2.613 1.00 0.00 O ATOM 163 CB LYS A 14 0.651 0.990 0.361 1.00 0.00 C ATOM 164 CG LYS A 14 -0.310 2.164 0.444 1.00 0.00 C ATOM 165 CD LYS A 14 -0.564 2.775 -0.924 1.00 0.00 C ATOM 166 CE LYS A 14 -1.578 1.965 -1.716 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.537 2.292 -3.168 1.00 0.00 N ATOM 0 H LYS A 14 1.291 -1.538 1.385 1.00 0.00 H new ATOM 0 HA LYS A 14 1.866 1.271 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.498 1.268 -0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.151 0.156 -0.130 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.254 1.833 0.876 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.098 2.923 1.112 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.925 3.797 -0.806 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.373 2.830 -1.479 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.381 0.902 -1.578 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.579 2.157 -1.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.243 1.719 -3.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.750 3.301 -3.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.590 2.085 -3.544 1.00 0.00 H new ATOM 181 N CYS A 15 -0.083 1.331 3.639 1.00 0.00 N ATOM 182 CA CYS A 15 -1.147 1.317 4.635 1.00 0.00 C ATOM 183 C CYS A 15 -2.506 1.098 3.976 1.00 0.00 C ATOM 184 O CYS A 15 -2.695 1.410 2.800 1.00 0.00 O ATOM 185 CB CYS A 15 -1.155 2.630 5.421 1.00 0.00 C ATOM 186 SG CYS A 15 -1.635 2.447 7.169 1.00 0.00 S ATOM 0 H CYS A 15 0.567 2.112 3.727 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.958 0.491 5.321 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.162 3.076 5.373 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.841 3.326 4.938 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.989 3.315 7.890 1.00 0.00 H new ATOM 191 N ASP A 16 -3.449 0.561 4.742 1.00 0.00 N ATOM 192 CA ASP A 16 -4.791 0.301 4.234 1.00 0.00 C ATOM 193 C ASP A 16 -5.813 1.212 4.908 1.00 0.00 C ATOM 194 O ASP A 16 -7.020 1.006 4.785 1.00 0.00 O ATOM 195 CB ASP A 16 -5.169 -1.164 4.459 1.00 0.00 C ATOM 196 CG ASP A 16 -6.426 -1.559 3.708 1.00 0.00 C ATOM 197 OD1 ASP A 16 -6.431 -1.452 2.464 1.00 0.00 O ATOM 198 OD2 ASP A 16 -7.404 -1.973 4.364 1.00 0.00 O ATOM 0 H ASP A 16 -3.309 0.297 5.717 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.795 0.509 3.164 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.344 -1.802 4.142 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.316 -1.339 5.525 1.00 0.00 H new ATOM 203 N VAL A 17 -5.320 2.220 5.621 1.00 0.00 N ATOM 204 CA VAL A 17 -6.190 3.163 6.314 1.00 0.00 C ATOM 205 C VAL A 17 -5.908 4.595 5.874 1.00 0.00 C ATOM 206 O VAL A 17 -6.811 5.432 5.831 1.00 0.00 O ATOM 207 CB VAL A 17 -6.020 3.064 7.841 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.590 2.687 8.197 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.417 4.373 8.507 1.00 0.00 C ATOM 0 H VAL A 17 -4.323 2.404 5.734 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.215 2.901 6.052 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.679 2.279 8.212 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.490 2.622 9.280 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.346 1.722 7.752 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.908 3.446 7.814 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.291 4.285 9.586 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.785 5.178 8.132 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.460 4.595 8.281 1.00 0.00 H new ATOM 219 N CYS A 18 -4.650 4.872 5.548 1.00 0.00 N ATOM 220 CA CYS A 18 -4.248 6.203 5.111 1.00 0.00 C ATOM 221 C CYS A 18 -3.577 6.147 3.741 1.00 0.00 C ATOM 222 O CYS A 18 -3.269 7.180 3.145 1.00 0.00 O ATOM 223 CB CYS A 18 -3.298 6.833 6.131 1.00 0.00 C ATOM 224 SG CYS A 18 -1.619 6.126 6.119 1.00 0.00 S ATOM 0 H CYS A 18 -3.891 4.191 5.578 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.145 6.818 5.032 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.231 7.903 5.937 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.723 6.716 7.128 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.673 4.873 6.462 1.00 0.00 H new ATOM 229 N HIS A 19 -3.352 4.933 3.248 1.00 0.00 N ATOM 230 CA HIS A 19 -2.718 4.741 1.949 1.00 0.00 C ATOM 231 C HIS A 19 -1.286 5.269 1.960 1.00 0.00 C ATOM 232 O HIS A 19 -0.884 6.021 1.072 1.00 0.00 O ATOM 233 CB HIS A 19 -3.524 5.442 0.855 1.00 0.00 C ATOM 234 CG HIS A 19 -4.571 4.572 0.232 1.00 0.00 C ATOM 235 ND1 HIS A 19 -4.833 4.561 -1.122 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.424 3.678 0.785 1.00 0.00 C ATOM 237 CE1 HIS A 19 -5.802 3.700 -1.374 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.178 3.150 -0.234 1.00 0.00 N ATOM 0 H HIS A 19 -3.599 4.068 3.729 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.691 3.671 1.740 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.002 6.326 1.277 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.842 5.789 0.078 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.498 3.427 1.833 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.217 3.483 -2.347 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.910 2.447 -0.128 1.00 0.00 H new ATOM 246 N LYS A 20 -0.522 4.870 2.970 1.00 0.00 N ATOM 247 CA LYS A 20 0.865 5.301 3.098 1.00 0.00 C ATOM 248 C LYS A 20 1.820 4.217 2.609 1.00 0.00 C ATOM 249 O LYS A 20 2.013 3.200 3.276 1.00 0.00 O ATOM 250 CB LYS A 20 1.179 5.654 4.553 1.00 0.00 C ATOM 251 CG LYS A 20 0.928 7.113 4.894 1.00 0.00 C ATOM 252 CD LYS A 20 2.113 7.986 4.518 1.00 0.00 C ATOM 253 CE LYS A 20 3.268 7.805 5.491 1.00 0.00 C ATOM 254 NZ LYS A 20 4.239 8.933 5.416 1.00 0.00 N ATOM 0 H LYS A 20 -0.840 4.248 3.713 1.00 0.00 H new ATOM 0 HA LYS A 20 1.002 6.187 2.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.574 5.027 5.209 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.223 5.416 4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.038 7.462 4.371 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.729 7.209 5.961 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.443 7.739 3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.807 9.032 4.506 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.879 7.728 6.506 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.782 6.868 5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.011 8.772 6.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.630 8.991 4.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.755 9.824 5.648 1.00 0.00 H new ATOM 268 N SER A 21 2.415 4.440 1.442 1.00 0.00 N ATOM 269 CA SER A 21 3.348 3.480 0.864 1.00 0.00 C ATOM 270 C SER A 21 4.586 3.328 1.742 1.00 0.00 C ATOM 271 O SER A 21 4.930 4.227 2.510 1.00 0.00 O ATOM 272 CB SER A 21 3.758 3.920 -0.543 1.00 0.00 C ATOM 273 OG SER A 21 3.841 5.332 -0.632 1.00 0.00 O ATOM 0 H SER A 21 2.268 5.277 0.878 1.00 0.00 H new ATOM 0 HA SER A 21 2.846 2.514 0.804 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.721 3.479 -0.799 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.035 3.549 -1.269 1.00 0.00 H new ATOM 0 HG SER A 21 4.106 5.588 -1.540 1.00 0.00 H new ATOM 279 N PHE A 22 5.251 2.184 1.624 1.00 0.00 N ATOM 280 CA PHE A 22 6.451 1.912 2.407 1.00 0.00 C ATOM 281 C PHE A 22 7.350 0.907 1.694 1.00 0.00 C ATOM 282 O PHE A 22 7.055 -0.288 1.657 1.00 0.00 O ATOM 283 CB PHE A 22 6.072 1.383 3.792 1.00 0.00 C ATOM 284 CG PHE A 22 5.358 2.393 4.645 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.070 3.318 5.390 1.00 0.00 C ATOM 286 CD2 PHE A 22 3.973 2.415 4.702 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.416 4.249 6.175 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.314 3.344 5.485 1.00 0.00 C ATOM 289 CZ PHE A 22 4.036 4.260 6.224 1.00 0.00 C ATOM 0 H PHE A 22 4.979 1.430 0.993 1.00 0.00 H new ATOM 0 HA PHE A 22 7.001 2.846 2.520 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.438 0.504 3.675 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.976 1.058 4.308 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.149 3.312 5.357 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.403 1.699 4.129 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.983 4.967 6.749 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.235 3.353 5.519 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.522 4.984 6.839 1.00 0.00 H new ATOM 299 N ARG A 23 8.447 1.399 1.130 1.00 0.00 N ATOM 300 CA ARG A 23 9.389 0.545 0.416 1.00 0.00 C ATOM 301 C ARG A 23 9.719 -0.701 1.233 1.00 0.00 C ATOM 302 O ARG A 23 10.059 -1.747 0.679 1.00 0.00 O ATOM 303 CB ARG A 23 10.672 1.316 0.101 1.00 0.00 C ATOM 304 CG ARG A 23 11.735 0.474 -0.587 1.00 0.00 C ATOM 305 CD ARG A 23 12.777 1.344 -1.272 1.00 0.00 C ATOM 306 NE ARG A 23 12.185 2.209 -2.289 1.00 0.00 N ATOM 307 CZ ARG A 23 12.897 2.978 -3.105 1.00 0.00 C ATOM 308 NH1 ARG A 23 14.220 2.990 -3.024 1.00 0.00 N ATOM 309 NH2 ARG A 23 12.285 3.738 -4.005 1.00 0.00 N ATOM 0 H ARG A 23 8.706 2.385 1.153 1.00 0.00 H new ATOM 0 HA ARG A 23 8.922 0.233 -0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.428 2.167 -0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.082 1.717 1.028 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.222 -0.170 0.146 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.264 -0.179 -1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.285 1.956 -0.527 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.534 0.709 -1.732 1.00 0.00 H new ATOM 0 HE ARG A 23 11.169 2.223 -2.377 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.694 2.408 -2.334 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.764 3.582 -3.652 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.267 3.732 -4.070 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.833 4.328 -4.631 1.00 0.00 H new ATOM 323 N TYR A 24 9.617 -0.581 2.552 1.00 0.00 N ATOM 324 CA TYR A 24 9.907 -1.696 3.445 1.00 0.00 C ATOM 325 C TYR A 24 8.661 -2.112 4.221 1.00 0.00 C ATOM 326 O TYR A 24 7.820 -1.280 4.559 1.00 0.00 O ATOM 327 CB TYR A 24 11.026 -1.320 4.419 1.00 0.00 C ATOM 328 CG TYR A 24 12.393 -1.258 3.775 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.635 -0.422 2.692 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.442 -2.034 4.252 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.883 -0.363 2.101 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.693 -1.980 3.668 1.00 0.00 C ATOM 333 CZ TYR A 24 14.908 -1.144 2.593 1.00 0.00 C ATOM 334 OH TYR A 24 16.152 -1.087 2.008 1.00 0.00 O ATOM 0 H TYR A 24 9.336 0.277 3.026 1.00 0.00 H new ATOM 0 HA TYR A 24 10.232 -2.540 2.836 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.799 -0.351 4.864 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.049 -2.046 5.231 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.835 0.192 2.306 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.277 -2.691 5.093 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.055 0.291 1.259 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.498 -2.589 4.052 1.00 0.00 H new ATOM 0 HH TYR A 24 16.761 -1.697 2.474 1.00 0.00 H new ATOM 344 N GLY A 25 8.551 -3.407 4.501 1.00 0.00 N ATOM 345 CA GLY A 25 7.405 -3.912 5.236 1.00 0.00 C ATOM 346 C GLY A 25 7.390 -3.446 6.678 1.00 0.00 C ATOM 347 O GLY A 25 6.351 -3.033 7.193 1.00 0.00 O ATOM 0 H GLY A 25 9.234 -4.115 4.232 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.489 -3.587 4.743 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.412 -5.002 5.210 1.00 0.00 H new ATOM 351 N SER A 26 8.545 -3.512 7.332 1.00 0.00 N ATOM 352 CA SER A 26 8.659 -3.099 8.726 1.00 0.00 C ATOM 353 C SER A 26 8.157 -1.670 8.911 1.00 0.00 C ATOM 354 O SER A 26 7.395 -1.383 9.834 1.00 0.00 O ATOM 355 CB SER A 26 10.111 -3.206 9.194 1.00 0.00 C ATOM 356 OG SER A 26 10.186 -3.304 10.606 1.00 0.00 O ATOM 0 H SER A 26 9.415 -3.848 6.919 1.00 0.00 H new ATOM 0 HA SER A 26 8.041 -3.764 9.329 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.579 -4.080 8.740 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.670 -2.333 8.857 1.00 0.00 H new ATOM 0 HG SER A 26 11.124 -3.373 10.880 1.00 0.00 H new ATOM 362 N SER A 27 8.590 -0.778 8.027 1.00 0.00 N ATOM 363 CA SER A 27 8.189 0.623 8.094 1.00 0.00 C ATOM 364 C SER A 27 6.672 0.748 8.197 1.00 0.00 C ATOM 365 O SER A 27 6.151 1.380 9.117 1.00 0.00 O ATOM 366 CB SER A 27 8.692 1.379 6.863 1.00 0.00 C ATOM 367 OG SER A 27 10.101 1.284 6.747 1.00 0.00 O ATOM 0 H SER A 27 9.219 -1.000 7.255 1.00 0.00 H new ATOM 0 HA SER A 27 8.634 1.061 8.987 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.222 0.974 5.967 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.399 2.427 6.931 1.00 0.00 H new ATOM 0 HG SER A 27 10.398 1.774 5.952 1.00 0.00 H new ATOM 373 N LEU A 28 5.968 0.142 7.247 1.00 0.00 N ATOM 374 CA LEU A 28 4.510 0.185 7.230 1.00 0.00 C ATOM 375 C LEU A 28 3.941 -0.095 8.617 1.00 0.00 C ATOM 376 O LEU A 28 3.334 0.778 9.239 1.00 0.00 O ATOM 377 CB LEU A 28 3.962 -0.831 6.227 1.00 0.00 C ATOM 378 CG LEU A 28 2.454 -1.080 6.278 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.692 0.218 6.060 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.049 -2.119 5.243 1.00 0.00 C ATOM 0 H LEU A 28 6.383 -0.385 6.479 1.00 0.00 H new ATOM 0 HA LEU A 28 4.204 1.186 6.927 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.221 -0.496 5.223 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.472 -1.781 6.387 1.00 0.00 H new ATOM 0 HG LEU A 28 2.202 -1.464 7.266 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.621 0.022 6.099 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.959 0.932 6.839 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.949 0.632 5.085 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.973 -2.283 5.294 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.315 -1.764 4.247 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.569 -3.056 5.445 1.00 0.00 H new ATOM 392 N THR A 29 4.142 -1.318 9.098 1.00 0.00 N ATOM 393 CA THR A 29 3.650 -1.713 10.412 1.00 0.00 C ATOM 394 C THR A 29 4.037 -0.691 11.474 1.00 0.00 C ATOM 395 O THR A 29 3.181 -0.169 12.190 1.00 0.00 O ATOM 396 CB THR A 29 4.192 -3.095 10.823 1.00 0.00 C ATOM 397 OG1 THR A 29 3.752 -4.091 9.893 1.00 0.00 O ATOM 398 CG2 THR A 29 3.730 -3.462 12.225 1.00 0.00 C ATOM 0 H THR A 29 4.642 -2.052 8.597 1.00 0.00 H new ATOM 0 HA THR A 29 2.564 -1.764 10.340 1.00 0.00 H new ATOM 0 HB THR A 29 5.281 -3.050 10.817 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.102 -4.966 10.161 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.125 -4.442 12.493 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.093 -2.718 12.934 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.641 -3.490 12.254 1.00 0.00 H new ATOM 406 N VAL A 30 5.332 -0.407 11.572 1.00 0.00 N ATOM 407 CA VAL A 30 5.832 0.555 12.547 1.00 0.00 C ATOM 408 C VAL A 30 5.112 1.892 12.419 1.00 0.00 C ATOM 409 O VAL A 30 5.112 2.702 13.347 1.00 0.00 O ATOM 410 CB VAL A 30 7.347 0.783 12.384 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.840 1.825 13.376 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.103 -0.526 12.553 1.00 0.00 C ATOM 0 H VAL A 30 6.054 -0.829 10.988 1.00 0.00 H new ATOM 0 HA VAL A 30 5.639 0.135 13.534 1.00 0.00 H new ATOM 0 HB VAL A 30 7.535 1.157 11.378 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.912 1.973 13.246 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.320 2.767 13.202 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.642 1.483 14.392 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.172 -0.347 12.435 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.911 -0.932 13.546 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.769 -1.239 11.799 1.00 0.00 H new ATOM 422 N HIS A 31 4.497 2.119 11.262 1.00 0.00 N ATOM 423 CA HIS A 31 3.770 3.359 11.012 1.00 0.00 C ATOM 424 C HIS A 31 2.303 3.218 11.407 1.00 0.00 C ATOM 425 O HIS A 31 1.738 4.101 12.052 1.00 0.00 O ATOM 426 CB HIS A 31 3.878 3.749 9.538 1.00 0.00 C ATOM 427 CG HIS A 31 2.678 4.482 9.023 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.629 5.855 8.900 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.477 4.025 8.596 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.450 6.210 8.422 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.732 5.118 8.229 1.00 0.00 N ATOM 0 H HIS A 31 4.488 1.461 10.483 1.00 0.00 H new ATOM 0 HA HIS A 31 4.218 4.144 11.622 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.761 4.372 9.399 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.027 2.848 8.942 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.163 2.992 8.552 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.128 7.221 8.223 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.221 5.091 7.866 1.00 0.00 H new ATOM 439 N GLN A 32 1.694 2.103 11.016 1.00 0.00 N ATOM 440 CA GLN A 32 0.293 1.849 11.328 1.00 0.00 C ATOM 441 C GLN A 32 0.033 1.996 12.824 1.00 0.00 C ATOM 442 O GLN A 32 -1.115 2.084 13.258 1.00 0.00 O ATOM 443 CB GLN A 32 -0.109 0.448 10.864 1.00 0.00 C ATOM 444 CG GLN A 32 0.183 0.187 9.395 1.00 0.00 C ATOM 445 CD GLN A 32 -0.518 -1.052 8.872 1.00 0.00 C ATOM 446 OE1 GLN A 32 -0.079 -2.177 9.115 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.614 -0.852 8.150 1.00 0.00 N ATOM 0 H GLN A 32 2.149 1.362 10.483 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.310 2.586 10.799 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.418 -0.291 11.468 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.174 0.306 11.045 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.128 1.051 8.808 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.259 0.077 9.256 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.942 0.097 7.973 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.128 -1.648 7.772 1.00 0.00 H new ATOM 456 N ARG A 33 1.107 2.022 13.606 1.00 0.00 N ATOM 457 CA ARG A 33 0.995 2.156 15.053 1.00 0.00 C ATOM 458 C ARG A 33 0.077 3.318 15.422 1.00 0.00 C ATOM 459 O ARG A 33 -0.668 3.247 16.400 1.00 0.00 O ATOM 460 CB ARG A 33 2.377 2.367 15.676 1.00 0.00 C ATOM 461 CG ARG A 33 3.319 1.191 15.479 1.00 0.00 C ATOM 462 CD ARG A 33 4.550 1.310 16.364 1.00 0.00 C ATOM 463 NE ARG A 33 5.081 0.003 16.742 1.00 0.00 N ATOM 464 CZ ARG A 33 6.307 -0.183 17.218 1.00 0.00 C ATOM 465 NH1 ARG A 33 7.125 0.849 17.374 1.00 0.00 N ATOM 466 NH2 ARG A 33 6.717 -1.403 17.539 1.00 0.00 N ATOM 0 H ARG A 33 2.065 1.952 13.262 1.00 0.00 H new ATOM 0 HA ARG A 33 0.564 1.235 15.445 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.829 3.260 15.244 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.260 2.554 16.744 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.795 0.262 15.705 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.624 1.139 14.434 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.320 1.876 15.840 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.297 1.872 17.263 1.00 0.00 H new ATOM 0 HE ARG A 33 4.477 -0.812 16.635 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.813 1.789 17.128 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.066 0.703 17.740 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.091 -2.199 17.420 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.659 -1.545 17.904 1.00 0.00 H new ATOM 480 N ILE A 34 0.136 4.385 14.633 1.00 0.00 N ATOM 481 CA ILE A 34 -0.691 5.561 14.876 1.00 0.00 C ATOM 482 C ILE A 34 -2.165 5.255 14.638 1.00 0.00 C ATOM 483 O ILE A 34 -3.045 5.908 15.201 1.00 0.00 O ATOM 484 CB ILE A 34 -0.271 6.740 13.977 1.00 0.00 C ATOM 485 CG1 ILE A 34 -0.965 6.644 12.617 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.241 6.764 13.807 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.460 5.504 11.760 1.00 0.00 C ATOM 0 H ILE A 34 0.748 4.460 13.820 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.544 5.840 15.919 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.577 7.670 14.455 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.037 6.523 12.773 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.825 7.582 12.079 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.522 7.602 13.170 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.715 6.875 14.782 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.570 5.832 13.347 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.996 5.497 10.811 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.606 5.634 11.573 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.625 4.559 12.277 1.00 0.00 H new ATOM 499 N HIS A 35 -2.429 4.257 13.801 1.00 0.00 N ATOM 500 CA HIS A 35 -3.799 3.861 13.490 1.00 0.00 C ATOM 501 C HIS A 35 -4.372 2.976 14.592 1.00 0.00 C ATOM 502 O HIS A 35 -5.579 2.735 14.646 1.00 0.00 O ATOM 503 CB HIS A 35 -3.848 3.126 12.151 1.00 0.00 C ATOM 504 CG HIS A 35 -3.493 3.989 10.980 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.058 5.227 10.759 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.623 3.787 9.963 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.552 5.749 9.656 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.678 4.895 9.154 1.00 0.00 N ATOM 0 H HIS A 35 -1.713 3.707 13.326 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.406 4.764 13.422 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.165 2.277 12.187 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.850 2.723 12.004 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.001 2.916 9.815 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.809 6.710 9.236 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.133 5.036 8.304 1.00 0.00 H new ATOM 516 N THR A 36 -3.499 2.492 15.471 1.00 0.00 N ATOM 517 CA THR A 36 -3.918 1.632 16.570 1.00 0.00 C ATOM 518 C THR A 36 -3.523 2.228 17.916 1.00 0.00 C ATOM 519 O THR A 36 -2.439 2.792 18.062 1.00 0.00 O ATOM 520 CB THR A 36 -3.305 0.223 16.446 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.880 -0.649 17.425 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.796 0.272 16.627 1.00 0.00 C ATOM 0 H THR A 36 -2.497 2.682 15.442 1.00 0.00 H new ATOM 0 HA THR A 36 -5.004 1.555 16.514 1.00 0.00 H new ATOM 0 HB THR A 36 -3.523 -0.158 15.448 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.487 -1.542 17.339 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.386 -0.734 16.535 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.358 0.914 15.862 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.561 0.671 17.614 1.00 0.00 H new